N-(2-fluorophenyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide

C23H18FN3O2S2 — CID 985293

About N-(2-fluorophenyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide

N-(2-fluorophenyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide (PubChem CID 985293) has the molecular formula C23H18FN3O2S2 and a molecular weight of 451.55 g/mol. Its IUPAC name is N-(2-fluorophenyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

• Compound Name: N-(2-fluorophenyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
• PubChem CID: 985293
• Molecular Formula: C23H18FN3O2S2
• Molecular Weight: 451.55 g/mol
• Exact Mass: 451.08
• IUPAC Name: N-(2-fluorophenyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
• SMILES: C=CCn1c(SCC(=O)Nc2ccccc2F)nc2scc(-c3ccccc3)c2c1=O
• InChI: InChI=1S/C23H18FN3O2S2/c1-2-12-27-22(29)20-16(15-8-4-3-5-9-15)13-30-21(20)26-23(27)31-14-19(28)25-18-11-7-6-10-17(18)24/h2-11,13H,1,12,14H2,(H,25,28)
• InChIKey: UIHQRMKHGGBYEO-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 63.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.55
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?

The IUPAC name of N-(2-fluorophenyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide (CID 985293) is N-(2-fluorophenyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide.

What is the SMILES notation for N-(2-fluorophenyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?

The canonical SMILES for N-(2-fluorophenyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide is C=CCn1c(SCC(=O)Nc2ccccc2F)nc2scc(-c3ccccc3)c2c1=O.

What is the InChIKey of N-(2-fluorophenyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?

The InChIKey is UIHQRMKHGGBYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN3O2S2/c1-2-12-27-22(29)20-16(15-8-4-3-5-9-15)13-30-21(20)26-23(27)31-14-19(28)25-18-11-7-6-10-17(18)24/h2-11,13H,1,12,14H2,(H,25,28).

What are the key properties of N-(2-fluorophenyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?

N-(2-fluorophenyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide has a molecular weight of 451.55 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-fluorophenyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 985293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).